1,1-dioxothian-3-one

C5H8O3S — CID 11815935

IUPAC1,1-dioxothian-3-one
SMILESO=C1CCCS(=O)(=O)C1
InChIInChI=1S/C5H8O3S/c6-5-2-1-3-9(7,8)4-5/h1-4H2
InChIKeyUCVLBKIDCLECCH-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.24
Rot. Bonds

About 1,1-dioxothian-3-one

1,1-dioxothian-3-one (PubChem CID 11815935) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 1,1-dioxothian-3-one.

Molecular Properties

Compound Name1,1-dioxothian-3-one
PubChem CID11815935
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name1,1-dioxothian-3-one
SMILESO=C1CCCS(=O)(=O)C1
InChIInChI=1S/C5H8O3S/c6-5-2-1-3-9(7,8)4-5/h1-4H2
InChIKeyUCVLBKIDCLECCH-UHFFFAOYSA-N
XLogP-0.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxothian-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dioxo-tetrahydro-thiopyran-4-one
CID 262230
1Lambda4-thiane-1,4-dione
CID 544260
1Lambda6-thiepane-1,1,4-trione
CID 762663
1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethanone
CID 18715022
5,5-Dimethyl-1lambda~6~-thiane-1,1,3-trione
CID 44190033
2-Methyl-1lambda6-thiane-1,1,4-trione
CID 4918347
(2R,6S)-2,6-dimethyl-1lambda6-thiane-1,1,4-trione
CID 94034660
3-Methyltetrahydro-4H-thiopyran-4-one 1,1-dioxide
CID 105431933
Thiopyran-3,5-dione 1,1-dioxide
CID 127054581
2,2-dimethyltetrahydro-4H-thiopyran-4-one 1,1-dioxide
CID 129806000
5-Methylsulfonylpentan-2-one
CID 59089663
1-(4-Fluoro-1,1-dioxothian-4-yl)ethanone
CID 105447962

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothian-3-one?
The IUPAC name of 1,1-dioxothian-3-one (CID 11815935) is 1,1-dioxothian-3-one.
What is the SMILES notation for 1,1-dioxothian-3-one?
The canonical SMILES for 1,1-dioxothian-3-one is O=C1CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothian-3-one?
The InChIKey is UCVLBKIDCLECCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c6-5-2-1-3-9(7,8)4-5/h1-4H2.
What are the key properties of 1,1-dioxothian-3-one?
1,1-dioxothian-3-one has a molecular weight of 148.18 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothian-3-one is sourced from PubChem (CID 11815935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).